| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L047321
BDB047321
|
Chlorohexidine
NC(=NCCCCCCN=C(N)NC(N)=Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1
|
C22H30Cl2N10 505.458000 |
GHXZTYHSJHQHIJ-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50170723; PubChem:CID2713
|
Local ready
Direct docking supported
|
|
E3L047322
BDB047322
|
Reversine
c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1
|
C21H27N7O 393.495000 |
ZFLJHSQHILSNCM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50170831; PubChem:CID210332
|
Local ready
Direct docking supported
|
|
E3L047323
BDB047323
|
BDBM50171731
CC1CCC2NC(CCCN3CC=C(c4ccccc4)CC3)=NC(=O)C2C1
|
C23H31N3O 365.521000 |
USIJTWGGTVYMGF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171731; PubChem:CID44403390
|
Local ready
Direct docking supported
|
|
E3L047324
BDB047324
|
4-(4-Morpholin-4-yl-butyl)-2H-phthalazin-1-one
O=c1[nH]nc(CCCCN2CCOCC2)c2ccccc12
|
C16H21N3O2 287.363000 |
BMGFFXOJQJDSQN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171732; PubChem:CID44403404
|
Local ready
Direct docking supported
|
|
E3L047325
BDB047325
|
3-Morpholin-4-ylmethyl-5H-phenanthridin-6-one
O=c1[nH]c2cc(CN3CCOCC3)ccc2c2ccccc12
|
C18H18N2O2 294.354000 |
YRZWAGRTCFCAAG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171733; PubChem:CID44403357
|
Local ready
Direct docking supported
|
|
E3L047326
BDB047326
|
BDBM50171735
CN1CCC2NC(CCCN3CC=C(c4ccccc4)CC3)=NC(=O)C2C1
|
C22H30N4O 366.509000 |
WCIYUOOGUNVCHI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171735; PubChem:CID44403389
|
Local ready
Direct docking supported
|
|
E3L047327
BDB047327
|
BDBM50171736
O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCCCCC12
|
C23H31N3O 365.521000 |
UASWVEYKVQSSHS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171736; PubChem:CID44403373
|
Local ready
Direct docking supported
|
|
E3L047328
BDB047328
|
BDBM50171737
O=c1[nH]c2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
|
C28H28N2O 408.545000 |
UBLBTRGDACYZLM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171737; PubChem:CID10150882
|
Local ready
Direct docking supported
|
|
E3L047329
BDB047329
|
BDBM50171738
O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCCC12
|
C21H27N3O 337.467000 |
WIQUOWNSAPQDKI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171738; PubChem:CID44403364
|
Local ready
Direct docking supported
|
|
E3L047330
BDB047330
|
4-(5-Morpholin-4-yl-pentyl)-2H-phthalazin-1-one
O=c1[nH]nc(CCCCCN2CCOCC2)c2ccccc12
|
C17H23N3O2 301.390000 |
OSFRDFHBAQDMGC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171739; PubChem:CID44403402
|
Local ready
Direct docking supported
|
|
E3L047331
BDB047331
|
BDBM50171740
O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCNCC12
|
C21H28N4O 352.482000 |
YUXOQHWVQKFINS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171740; PubChem:CID44403382
|
Local ready
Direct docking supported
|
|
E3L047332
BDB047332
|
BDBM50171741
O=c1[nH]c2cc(CN3CC=C(c4ccccc4)CC3)ccc2c2ccccc12
|
C25H22N2O 366.464000 |
RXXRSJMPZOLNLZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171741; PubChem:CID10194337
|
Local ready
Direct docking supported
|
|
E3L047333
BDB047333
|
BDBM50171742
CC1=NC(=O)C2CSCCC2N1
|
C8H12N2OS 184.264000 |
MWNZUHRKNPCRKY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171742; PubChem:CID44403396
|
Local ready
Direct docking supported
|
|
E3L047334
BDB047334
|
BDBM50171744
O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCSCC12
|
C21H27N3OS 369.534000 |
SEVLWERLWNROPL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171744; PubChem:CID44403374
|
Local ready
Direct docking supported
|
|
E3L047335
BDB047335
|
BDBM50171746
CC1(C)CCC2NC(CCCN3CC=C(c4ccccc4)CC3)=NC(=O)C2C1
|
C24H33N3O 379.548000 |
IIAWNEDZKNPAQI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171746; PubChem:CID44403395
|
Local ready
Direct docking supported
|
|
E3L047336
BDB047336
|
BDBM50171747
O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCCCC12
|
C22H29N3O 351.494000 |
TYJSHDWVKFXKBY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171747; PubChem:CID9884838
|
Local ready
Direct docking supported
|
|
E3L047337
BDB047337
|
BDBM50171748
O=C1N=C(CCCN2CC=C(c3ccccc3)CC2)NC2CCOCC12
|
C21H27N3O2 353.466000 |
RCVWWPSJYZKVFU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50171748; PubChem:CID44403383
|
Local ready
Direct docking supported
|
|
E3L047338
BDB047338
|
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
|
C17H18O3 270.328000 |
CJMVTSLLWMPEKQ-INIZCTEOSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50171895; PubChem:CID11149906
|
Local ready
Direct docking supported
|
|
E3L047339
BDB047339
|
(S)-2-(4-Hydroxymethyl-phenoxy)-3-phenyl-propionic acid
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(CO)cc1
|
C16H16O4 272.300000 |
RDFXMBSWSUAUQD-HNNXBMFYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50171896; PubChem:CID11323235
|
Local ready
Direct docking supported
|
|
E3L047340
BDB047340
|
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
|
C15H13ClO3 276.719000 |
CPBLTMSKPQDJPW-AWEZNQCLSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50171897; PubChem:CID11460087
|
Local ready
Direct docking supported
|